1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

C21H23N3O3S — CID 1176454

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(CN(Cc2cccnc2)C(=S)NCc2ccco2)cc1OC
InChIInChI=1S/C21H23N3O3S/c1-25-19-8-7-16(11-20(19)26-2)14-24(15-17-5-3-9-22-12-17)21(28)23-13-18-6-4-10-27-18/h3-12H,13-15H2,1-2H3,(H,23,28)
InChIKeyNJLVITGWRIOLMU-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.77
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1176454) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID1176454
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(CN(Cc2cccnc2)C(=S)NCc2ccco2)cc1OC
InChIInChI=1S/C21H23N3O3S/c1-25-19-8-7-16(11-20(19)26-2)14-24(15-17-5-3-9-22-12-17)21(28)23-13-18-6-4-10-27-18/h3-12H,13-15H2,1-2H3,(H,23,28)
InChIKeyNJLVITGWRIOLMU-UHFFFAOYSA-N
XLogP3.77
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_N(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (CID 1176454) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is COc1ccc(CN(Cc2cccnc2)C(=S)NCc2ccco2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is NJLVITGWRIOLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-25-19-8-7-16(11-20(19)26-2)14-24(15-17-5-3-9-22-12-17)21(28)23-13-18-6-4-10-27-18/h3-12H,13-15H2,1-2H3,(H,23,28).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 397.50 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1176454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).